atom_type Struct Reference

#include <atom_type.h>

Inheritance diagram for atom_type:

Public Types
enum	t { EL, AD, XS, SY }

Public Member Functions
	atom_type ()
sz	get (t atom_typing_used) const
bool	is_hydrogen () const
bool	is_heteroatom () const
bool	acceptable_type () const
void	assign_el ()
bool	same_element (const atom_type &a) const
fl	covalent_radius () const
fl	optimal_covalent_bond_length (const atom_type &x) const

Public Attributes
sz	el
sz	ad
sz	xs
sz	sy

Private Member Functions
template<class Archive >
void	serialize (Archive &ar, const unsigned version)

Friends
class	boost::serialization::access

Member Enumeration Documentation

enum atom_type::t

Enumerator:

EL
AD
XS
SY

Constructor & Destructor Documentation

atom_type::atom_type ( )

inline

Member Function Documentation

sz atom_type::get ( t  atom_typing_used ) const

inline

References AD, ad, EL, el, max_sz, SY, sy, XS, and xs.

Referenced by model::append(), naive_non_cache::eval(), non_cache::eval(), cache::eval(), usable::eval(), non_cache::eval_deriv(), cache::eval_deriv(), model::eval_intramolecular(), terms::evale_robust(), model::get_movable_atom_types(), get_type_pair_index(), cache::populate(), and szv_grid::szv_grid().

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bool atom_type::is_hydrogen ( ) const

inline

References ad, and ad_is_hydrogen().

Referenced by conf_independent_inputs::atom_rotors(), conf_independent_inputs::num_bonded_heavy_atoms(), and model::rmsd_lower_bound_asymmetric().

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bool atom_type::is_heteroatom ( ) const

inline

References ad, ad_is_heteroatom(), xs, and XS_TYPE_Met_D.

Referenced by model::bonded_to_heteroatom().

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bool atom_type::acceptable_type ( ) const

inline

References ad, AD_TYPE_SIZE, xs, and XS_TYPE_Met_D.

Referenced by parse_pdbqt_atom_string().

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void atom_type::assign_el ( )

inline

References ad, AD_TYPE_SIZE, ad_type_to_el_type(), el, EL_TYPE_Met, xs, and XS_TYPE_Met_D.

Referenced by model::assign_types().

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bool atom_type::same_element ( const atom_type &  a ) const

inline

References el.

Referenced by model::rmsd_lower_bound_asymmetric().

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fl atom_type::covalent_radius ( ) const

inline

References ad, ad_type_property(), AD_TYPE_SIZE, atom_kind::covalent_radius, metal_covalent_radius, VINA_CHECK, xs, and XS_TYPE_Met_D.

Referenced by optimal_covalent_bond_length().

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fl atom_type::optimal_covalent_bond_length ( const atom_type &  x ) const

inline

References covalent_radius().

Referenced by model::assign_bonds().

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template<class Archive >

void atom_type::serialize ( Archive &  ar, const unsigned  version  )

inlineprivate

References ad, el, sy, and xs.

Friends And Related Function Documentation

friend class boost::serialization::access

friend

Member Data Documentation

sz atom_type::el

Referenced by assign_el(), model::assign_types(), conf_independent_inputs::conf_independent_inputs(), get(), model::print_stuff(), model::rmsd_ligands_upper_bound(), model::rmsd_lower_bound_asymmetric(), model::rmsd_upper_bound(), same_element(), and serialize().

sz atom_type::ad

Referenced by acceptable_type(), model::assign_bonds(), assign_el(), model::assign_types(), model::bonded_to_HD(), covalent_radius(), ad4_solvation::eval(), get(), is_heteroatom(), is_hydrogen(), parsed_atom::parsed_atom(), model::print_stuff(), model::rmsd_ligands_upper_bound(), model::rmsd_upper_bound(), serialize(), solvation_parameter(), and volume().

sz atom_type::xs

Referenced by acceptable_type(), assign_el(), model::assign_types(), conf_independent_inputs::conf_independent_inputs(), covalent_radius(), get(), is_heteroatom(), parse_pdbqt_atom_string(), model::print_stuff(), model::rmsd_ligands_upper_bound(), model::rmsd_upper_bound(), serialize(), solvation_parameter(), and volume().

sz atom_type::sy

Referenced by get(), model::print_stuff(), and serialize().

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The documentation for this struct was generated from the following file:

• atom_type.h